Receptor
PDB id Resolution Class Description Source Keywords
3D6B 2.21 Å EC: 1.3.99.7 2.2 A CRYSTAL STRUCTURE OF GLUTARYL-COA DEHYDROGENASE FROM BURKHOLDERIA PSEUDOMALLEI BURKHOLDERIA PSEUDOMALLEI BURKHOLDERIA PSEUDOMALLEI GLUTARYL-COA DEHYDROGENASE SEASTRUCTURAL GENOMICS CENTER FOR INFECTIOUS DISEASE SSGCID FLAVOPROTEIN OXIDOREDUCTASE
Ref.: PROBING CONFORMATIONAL STATES OF GLUTARYL-COA DEHYD BY FRAGMENT SCREENING. ACTA CRYSTALLOGR.,SECT.F V. 67 1060 2011
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
54D C:501;
Valid;
none;
submit data
142.176 C6 H6 O2 S COC(=...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3GQT 1.99 Å EC: 1.3.99.7 CRYSTAL STRUCTURE OF GLUTARYL-COA DEHYDROGENASE FROM BURKHOL PSEUDOMALLEI WITH FRAGMENT (1,4-DIMETHYL-1,2,3,4- T ETRAHYDROQUINOXALIN-6-YL)METHYLAMINE BURKHOLDERIA PSEUDOMALLEI SSGCID SEATTLE STRUCTURAL GENOMICS CENTER FOR INFECTIOUS DIGLUTARYL-COA DEHYDROGENASE BUPSA.00027.A FRAGMENT CRYSTALFRAGMENTS OF LIFE OXIDOREDUCTASE
Ref.: PROBING CONFORMATIONAL STATES OF GLUTARYL-COA DEHYD BY FRAGMENT SCREENING. ACTA CRYSTALLOGR.,SECT.F V. 67 1060 2011
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 3D6B - 54D C6 H6 O2 S COC(=O)c1c....
2 3GQT - UFO C11 H17 N3 CN1CCN(c2c....
3 3GNC - QQQ C10 H12 N2 O3 S CC(C)n1c2c....
70% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 2R0N - TGC C25 H40 N7 O19 P3 S2 CC(C)(CO[P....
2 1SIQ - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
3 3D6B - 54D C6 H6 O2 S COC(=O)c1c....
4 3GQT - UFO C11 H17 N3 CN1CCN(c2c....
5 3GNC - QQQ C10 H12 N2 O3 S CC(C)n1c2c....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 3D6B - 54D C6 H6 O2 S COC(=O)c1c....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 54D; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 54D 1 1
2 C21 0.484848 0.777778
3 4Z0 0.425532 0.6
Similar Ligands (3D)
Ligand no: 1; Ligand: 54D; Similar ligands found: 652
No: Ligand Similarity coefficient
1 XBT 1.0000
2 ISZ 0.9882
3 ZBT 0.9878
4 FEH 0.9834
5 BHO 0.9833
6 NIZ 0.9796
7 6PC 0.9781
8 BEZ 0.9774
9 BEN 0.9764
10 BAM 0.9755
11 CFI 0.9740
12 AC0 0.9739
13 TZL 0.9732
14 NIO 0.9730
15 I1E 0.9724
16 PBC 0.9722
17 NCA 0.9711
18 MNN 0.9706
19 NTN 0.9684
20 FOA 0.9684
21 YCP 0.9683
22 FBM 0.9659
23 F9P 0.9659
24 MLT 0.9657
25 VGL 0.9654
26 NBZ 0.9652
27 TPA 0.9645
28 M6W 0.9640
29 TP5 0.9633
30 PZA 0.9628
31 DTL 0.9618
32 PRO 0.9611
33 UNU 0.9611
34 265 0.9594
35 OAA 0.9590
36 FAN 0.9588
37 FBJ 0.9583
38 1DJ 0.9572
39 TZC 0.9567
40 273 0.9564
41 PYC 0.9561
42 JBN 0.9559
43 2PC 0.9557
44 SS2 0.9540
45 SS1 0.9540
46 ABV 0.9530
47 JZ5 0.9525
48 QSC 0.9520
49 XRG 0.9515
50 49F 0.9512
51 HDA 0.9512
52 173 0.9511
53 MXN 0.9511
54 SMV 0.9507
55 GOJ 0.9502
56 PEA 0.9502
57 1PT 0.9498
58 6M9 0.9498
59 5WV 0.9493
60 OK7 0.9487
61 HX2 0.9484
62 H42 0.9478
63 F60 0.9478
64 5H1 0.9478
65 LMR 0.9478
66 14J 0.9476
67 14O 0.9475
68 SIN 0.9473
69 BZX 0.9465
70 271 0.9464
71 DYA 0.9461
72 11S 0.9458
73 5MB 0.9458
74 IT2 0.9456
75 6AI 0.9454
76 ES9 0.9453
77 BNS 0.9452
78 2AQ 0.9451
79 4FS 0.9451
80 GRO 0.9449
81 HY1 0.9448
82 COU 0.9447
83 GJZ 0.9445
84 XM0 0.9434
85 FK1 0.9433
86 AX7 0.9427
87 K34 0.9423
88 03V 0.9421
89 PKU 0.9421
90 ASP 0.9421
91 HSM 0.9416
92 RSO 0.9413
93 ES5 0.9407
94 5MI 0.9404
95 NPO 0.9400
96 H4N 0.9398
97 JAB 0.9397
98 2K4 0.9395
99 OCH 0.9393
100 P92 0.9393
101 FUM 0.9392
102 I3A 0.9392
103 LEU 0.9391
104 8OZ 0.9390
105 CXF 0.9385
106 PHB 0.9384
107 ROR 0.9383
108 FQI 0.9379
109 KKN 0.9378
110 AMC 0.9377
111 1DU 0.9375
112 ISN 0.9370
113 GUA 0.9369
114 0RW 0.9367
115 5OB 0.9351
116 AL0 0.9350
117 F05 0.9349
118 RMN 0.9348
119 PAB 0.9348
120 270 0.9347
121 PEL 0.9344
122 GLY ALA 0.9342
123 HBA 0.9339
124 6M4 0.9337
125 CEE 0.9334
126 4CS 0.9333
127 7W4 0.9333
128 QUZ 0.9332
129 282 0.9332
130 GLY GLY 0.9327
131 2MI 0.9326
132 PBZ 0.9323
133 AHR 0.9323
134 TH7 0.9322
135 HDH 0.9321
136 1DW 0.9320
137 9EW 0.9318
138 HBD 0.9317
139 JZ7 0.9316
140 Z82 0.9310
141 QY9 0.9308
142 MAE 0.9308
143 ES7 0.9308
144 TFB 0.9307
145 DEN 0.9307
146 PZI 0.9300
147 1Y6 0.9298
148 SVN 0.9296
149 SHA 0.9292
150 SYN 0.9292
151 HIS 0.9289
152 FPI 0.9289
153 1P7 0.9286
154 AC6 0.9285
155 8GC 0.9283
156 8NY 0.9283
157 A09 0.9282
158 4FA 0.9281
159 4VP 0.9278
160 RB5 0.9277
161 7N0 0.9277
162 DE5 0.9275
163 P2D 0.9273
164 NPY 0.9272
165 IZC 0.9267
166 HMH 0.9265
167 M58 0.9264
168 826 0.9262
169 IND 0.9261
170 PHU 0.9260
171 MLA 0.9260
172 TH0 0.9259
173 7WG 0.9258
174 AKG 0.9253
175 FB2 0.9253
176 268 0.9251
177 ABN 0.9251
178 MR1 0.9248
179 RJY 0.9245
180 DMD 0.9244
181 MZW 0.9244
182 XYL 0.9243
183 JYD 0.9240
184 3AB 0.9239
185 HL5 0.9239
186 PAC 0.9237
187 OTR 0.9237
188 VAH 0.9236
189 3NT 0.9236
190 BZI 0.9233
191 PMB 0.9230
192 7MU 0.9230
193 TZE 0.9228
194 PY7 0.9227
195 IXW 0.9227
196 SMN 0.9226
197 1MC 0.9225
198 IDM 0.9223
199 HBX 0.9223
200 HYA 0.9221
201 QDK 0.9218
202 PYF 0.9218
203 HSO 0.9217
204 LZ1 0.9216
205 NYL 0.9216
206 174 0.9214
207 PYJ 0.9212
208 T9G 0.9211
209 XQ0 0.9211
210 264 0.9210
211 4JT 0.9210
212 BE2 0.9208
213 4MA 0.9205
214 SAL 0.9205
215 GAB 0.9204
216 JAE 0.9204
217 UY7 0.9203
218 069 0.9202
219 DHR 0.9198
220 P72 0.9198
221 MLI 0.9198
222 AAE 0.9195
223 0CT 0.9194
224 WCE 0.9194
225 GAG 0.9194
226 IHG 0.9192
227 BZF 0.9192
228 3HB 0.9187
229 2MH 0.9186
230 XYP 0.9186
231 5AC 0.9185
232 DMG 0.9184
233 5HN 0.9181
234 9RW 0.9180
235 NMJ 0.9178
236 4SV 0.9177
237 OVV 0.9175
238 KOJ 0.9175
239 3ID 0.9175
240 53C 0.9174
241 PRS 0.9174
242 23W 0.9173
243 J1Z 0.9173
244 EHM 0.9169
245 4NC 0.9169
246 AEF 0.9168
247 VKC 0.9165
248 JBE 0.9165
249 MRZ 0.9164
250 URF 0.9163
251 XUL 0.9162
252 PIY 0.9159
253 SPA 0.9158
254 4JP 0.9158
255 4JU 0.9158
256 C5J 0.9155
257 THE 0.9155
258 MUC 0.9154
259 P9P 0.9154
260 NSP 0.9152
261 TDR 0.9149
262 MPI 0.9148
263 DHB 0.9148
264 BP9 0.9148
265 24B 0.9145
266 5B1 0.9143
267 4XR 0.9143
268 TLA 0.9143
269 7WV 0.9143
270 0R1 0.9142
271 OGA 0.9142
272 1DQ 0.9141
273 HYP 0.9141
274 5QY 0.9140
275 2CK 0.9139
276 ABU 0.9139
277 JKE 0.9138
278 258 0.9138
279 HSE 0.9135
280 KMT 0.9130
281 3OC 0.9129
282 MCT 0.9128
283 DTU 0.9127
284 3SL 0.9126
285 2CQ 0.9126
286 ES6 0.9125
287 GVH 0.9125
288 JZ3 0.9125
289 MRY 0.9125
290 YRL 0.9124
291 1WD 0.9124
292 BE7 0.9121
293 269 0.9121
294 5UC 0.9119
295 DAS 0.9119
296 40E 0.9119
297 3U4 0.9119
298 FYU 0.9118
299 60P 0.9117
300 OKG 0.9113
301 5MH 0.9112
302 1DV 0.9110
303 BRT 0.9109
304 HY3 0.9108
305 KIV 0.9106
306 N4B 0.9105
307 RBJ 0.9101
308 OHG 0.9100
309 GBD 0.9099
310 LER 0.9098
311 MAK 0.9097
312 5RG 0.9095
313 45L 0.9090
314 OXQ 0.9089
315 I4B 0.9084
316 4JM 0.9083
317 TEO 0.9083
318 BNF 0.9082
319 1WG 0.9082
320 1SA 0.9081
321 RNS 0.9080
322 MET 0.9077
323 GLU 0.9077
324 PRA 0.9077
325 DGL 0.9076
326 MWM 0.9074
327 3HL 0.9073
328 HLR 0.9072
329 9X7 0.9069
330 4HO 0.9069
331 4SD 0.9064
332 XBZ 0.9064
333 HIO 0.9063
334 PYD 0.9062
335 XLS 0.9061
336 SRT 0.9059
337 WBU 0.9059
338 4P5 0.9057
339 ASN 0.9054
340 2LP 0.9054
341 APY 0.9051
342 3BZ 0.9050
343 4ZE 0.9050
344 PCA 0.9048
345 2YU 0.9045
346 PAH 0.9044
347 PEP 0.9043
348 9CL 0.9042
349 SW7 0.9041
350 RBL 0.9040
351 COI 0.9040
352 GLN 0.9039
353 GTQ 0.9038
354 LEA 0.9037
355 FP1 0.9036
356 7CZ 0.9036
357 MYJ 0.9034
358 ILE 0.9032
359 URP 0.9029
360 JZ4 0.9028
361 NXA 0.9027
362 3SK 0.9027
363 JZ9 0.9027
364 HCS 0.9027
365 GVG 0.9027
366 JLZ 0.9027
367 CMS 0.9026
368 1MR 0.9024
369 SD4 0.9023
370 1P3 0.9022
371 S8V 0.9021
372 NCT 0.9021
373 IOM 0.9019
374 HVQ 0.9019
375 T2C 0.9018
376 DCL 0.9016
377 2EC 0.9015
378 NVI 0.9014
379 7C3 0.9014
380 92K 0.9011
381 MZ0 0.9011
382 M3H 0.9009
383 150 0.9006
384 6NA 0.9000
385 C2B 0.8998
386 1SQ 0.8997
387 ZZT 0.8996
388 4JL 0.8996
389 FBA 0.8995
390 OPE 0.8994
391 HMU 0.8994
392 34A 0.8994
393 2RH 0.8993
394 261 0.8992
395 ORN 0.8992
396 DAV 0.8992
397 BHH 0.8991
398 4HM 0.8990
399 2MP 0.8989
400 PBA 0.8989
401 4VY 0.8988
402 3HA 0.8985
403 FK8 0.8984
404 R8S 0.8984
405 HT4 0.8983
406 TAR 0.8982
407 VNJ 0.8981
408 NBE 0.8979
409 AAS 0.8978
410 24W 0.8976
411 51F 0.8972
412 IVA 0.8971
413 2EZ 0.8968
414 JFJ 0.8968
415 1LQ 0.8966
416 OW4 0.8966
417 23J 0.8965
418 ICP 0.8964
419 0OC 0.8964
420 APG 0.8964
421 IPU 0.8962
422 S0H 0.8962
423 FPY 0.8962
424 2AC 0.8961
425 2HO 0.8960
426 9YL 0.8959
427 2AL 0.8958
428 G3P 0.8956
429 G3H 0.8956
430 PEQ 0.8955
431 URO 0.8955
432 TM7 0.8954
433 98J 0.8952
434 M4T 0.8952
435 A29 0.8949
436 263 0.8949
437 LT1 0.8948
438 2HG 0.8947
439 TSU 0.8946
440 69O 0.8945
441 3LR 0.8945
442 2KT 0.8943
443 3F0 0.8942
444 SAN 0.8940
445 PGA 0.8938
446 DPR 0.8936
447 DBH 0.8934
448 13P 0.8932
449 4MV 0.8931
450 9TZ 0.8927
451 DMV 0.8926
452 LLQ 0.8926
453 RNT 0.8924
454 B09 0.8923
455 BSX 0.8923
456 KG7 0.8922
457 GGL 0.8921
458 5GU 0.8921
459 3PY 0.8917
460 GYE 0.8915
461 K6V 0.8914
462 SYM 0.8913
463 CP 0.8912
464 MS9 0.8910
465 PO6 0.8908
466 MEQ 0.8904
467 TB6 0.8904
468 Q02 0.8903
469 DEE 0.8901
470 1LN 0.8899
471 B40 0.8896
472 CXP 0.8895
473 THR 0.8894
474 3M0 0.8894
475 AC5 0.8893
476 N5J 0.8893
477 DAL DAL 0.8892
478 NMG 0.8892
479 PG0 0.8891
480 UGC 0.8891
481 3DO 0.8888
482 PAE 0.8887
483 EUG 0.8887
484 2CO 0.8885
485 TSS 0.8885
486 HCI 0.8879
487 7HQ 0.8878
488 FBV 0.8877
489 VAL 0.8875
490 S2G 0.8874
491 2IT 0.8874
492 ICB 0.8872
493 NLE 0.8870
494 BVC 0.8870
495 2FY 0.8869
496 PAF 0.8869
497 SHF 0.8868
498 CRN 0.8865
499 MLM 0.8861
500 FCR 0.8858
501 0W8 0.8856
502 DGN 0.8854
503 3HR 0.8852
504 XYS 0.8852
505 HHH 0.8851
506 R67 0.8850
507 RHU 0.8849
508 51R 0.8847
509 MWP 0.8844
510 AHB 0.8841
511 FB1 0.8840
512 LDU 0.8839
513 SER 0.8838
514 FW5 0.8837
515 HE2 0.8834
516 3AL 0.8830
517 HPA 0.8830
518 3YP 0.8827
519 ITN 0.8826
520 2AS 0.8826
521 LDP 0.8826
522 BVG 0.8825
523 3QM 0.8825
524 SAF 0.8825
525 0V5 0.8825
526 PGH 0.8818
527 EDG 0.8814
528 SYC 0.8814
529 4J8 0.8812
530 OVP 0.8812
531 XQG 0.8811
532 FOC 0.8811
533 GZ3 0.8810
534 7VD 0.8809
535 MED 0.8808
536 LYS 0.8806
537 H95 0.8806
538 FBS 0.8796
539 ALA ALA 0.8795
540 ASC 0.8794
541 MPD 0.8794
542 2FT 0.8790
543 C2A 0.8787
544 LNR 0.8785
545 1SP 0.8785
546 A8C 0.8785
547 NK 0.8782
548 MEV 0.8781
549 SEP 0.8781
550 9J3 0.8778
551 HHA 0.8777
552 SSN 0.8777
553 XCZ 0.8775
554 CSS 0.8769
555 URQ 0.8767
556 TIU 0.8767
557 V55 0.8765
558 ACA 0.8764
559 8K2 0.8763
560 1GP 0.8763
561 FBW 0.8757
562 8EW 0.8756
563 NVA 0.8755
564 URS 0.8754
565 3BU 0.8754
566 AEG 0.8747
567 JZ1 0.8743
568 GP9 0.8743
569 GLY CYS 0.8739
570 IMR 0.8738
571 QMP 0.8737
572 SC2 0.8735
573 PRY 0.8734
574 G2H 0.8730
575 PHE 0.8730
576 286 0.8730
577 6LW 0.8729
578 KMH 0.8728
579 SNE 0.8728
580 SPV 0.8727
581 SWA 0.8725
582 PPR 0.8723
583 WOT 0.8720
584 BEW 0.8718
585 EKZ 0.8717
586 47J 0.8715
587 RAT 0.8715
588 5XB 0.8714
589 3PG 0.8714
590 L3Q 0.8712
591 ICF 0.8710
592 R1X 0.8707
593 R8A 0.8707
594 N6C 0.8707
595 RIB 0.8706
596 G8M 0.8705
597 4M4 0.8705
598 7A8 0.8704
599 HL4 0.8703
600 6FZ 0.8703
601 R2B 0.8701
602 GLL 0.8701
603 AG2 0.8697
604 AGK 0.8693
605 SSB 0.8692
606 DXX 0.8691
607 KYD 0.8689
608 DGJ 0.8686
609 TIH 0.8685
610 GIF 0.8684
611 DGY 0.8679
612 EDR 0.8676
613 I3E 0.8670
614 2A9 0.8669
615 YPN 0.8667
616 15N 0.8662
617 HPS 0.8662
618 ONL 0.8661
619 CIZ 0.8650
620 IFM 0.8648
621 2PG 0.8646
622 RUY 0.8645
623 JF6 0.8638
624 129 0.8638
625 PBE 0.8634
626 BPW 0.8633
627 KDF 0.8628
628 1CO 0.8625
629 2DR 0.8623
630 HF2 0.8620
631 61M 0.8619
632 DHI 0.8612
633 MTL 0.8606
634 I38 0.8604
635 1SH 0.8603
636 0VT 0.8598
637 AKB 0.8596
638 MSE 0.8595
639 1AB 0.8591
640 SOR 0.8585
641 SGL 0.8583
642 36M 0.8583
643 LYL 0.8578
644 ALO 0.8573
645 PCT 0.8557
646 OXZ 0.8556
647 IF7 0.8553
648 DS0 0.8540
649 3HG 0.8537
650 KDG 0.8527
651 AOS 0.8522
652 SAT 0.8514
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3GQT; Ligand: UFO; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 3gqt.bio1) has 3 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 3GQT; Ligand: UFO; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 3gqt.bio4) has 3 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 3GQT; Ligand: UFO; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 3gqt.bio2) has 17 residues
No: Leader PDB Ligand Sequence Similarity
APoc FAQ
Feedback